TETRASODIUM 7-AMINO-3-[[2,5-DIMETHOXY-4-[[7-SULPHONATO-4-[(2-SULPHONATOPHENYL)AZO]NAPHTHYL]AZO]PHENYL]AZO]-4-HYDROXY-8-[(3-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60890060

Structure

InChI Key VANHCERBGHKXCW-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(N=NC2=C(N)C=CC3=C(O)C(N=NC4=CC(OC)=C(N=NC5=CC=C(N=NC=6C=CC=CC6S(=O)(=O)[O-])C=7C=CC(=CC57)S(=O)(=O)[O-])C=C4OC)=C(C=C23)S(=O)(=O)[O-])C1
InChI
InChI=1/C40H31N9O15S4.4Na/c1-63-34-20-33(47-49-39-37(68(60,61)62)18-27-25(40(39)50)12-13-28(41)38(27)48-42-21-6-5-7-22(16-21)65(51,52)53)35(64-2)19-32(34)46-44-30-15-14-29(24-11-10-23(17-26(24)30)66(54,55)56)43-45-31-8-3-4-9-36(31)67(57,58)59;;;;/h3-20,50H,41H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H31N9O15S4
Molecular Weight 1093.01
AlogP -3.7
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 392.39
Heavy Atoms 72.0

Cross References

Resources Reference
CAS NUMBER 70210-35-4
NORMAN SUSDAT
CONTENTS